ethyl 3-(9-bromo-2,5,11-trimethyl-4-oxo-1,6-dihydropyrido[3,2-b]carbazol-3-yl)propanoate

C23H23BrN2O3 — CID 10789931

IUPACethyl 3-(9-bromo-2,5,11-trimethyl-4-oxo-1,6-dihydropyrido[3,2-b]carbazol-3-yl)propanoate
SMILESCCOC(=O)CCc1c(C)[nH]c2c(C)c3c([nH]c4ccc(Br)cc43)c(C)c2c1=O
InChIInChI=1S/C23H23BrN2O3/c1-5-29-18(27)9-7-15-13(4)25-22-11(2)19-16-10-14(24)6-8-17(16)26-21(19)12(3)20(22)23(15)28/h6,8,10,26H,5,7,9H2,1-4H3,(H,25,28)
InChIKeyAELDJQCXOJVSLO-UHFFFAOYSA-N
MW455.35 g/mol
LogP5.35
Rot. Bonds4

About ethyl 3-(9-bromo-2,5,11-trimethyl-4-oxo-1,6-dihydropyrido[3,2-b]carbazol-3-yl)propanoate

ethyl 3-(9-bromo-2,5,11-trimethyl-4-oxo-1,6-dihydropyrido[3,2-b]carbazol-3-yl)propanoate (PubChem CID 10789931) has the molecular formula C23H23BrN2O3 and a molecular weight of 455.35 g/mol. Its IUPAC name is ethyl 3-(9-bromo-2,5,11-trimethyl-4-oxo-1,6-dihydropyrido[3,2-b]carbazol-3-yl)propanoate.

Molecular Properties

Compound Nameethyl 3-(9-bromo-2,5,11-trimethyl-4-oxo-1,6-dihydropyrido[3,2-b]carbazol-3-yl)propanoate
PubChem CID10789931
Molecular FormulaC23H23BrN2O3
Molecular Weight455.35 g/mol
Exact Mass454.09
IUPAC Nameethyl 3-(9-bromo-2,5,11-trimethyl-4-oxo-1,6-dihydropyrido[3,2-b]carbazol-3-yl)propanoate
SMILESCCOC(=O)CCc1c(C)[nH]c2c(C)c3c([nH]c4ccc(Br)cc43)c(C)c2c1=O
InChIInChI=1S/C23H23BrN2O3/c1-5-29-18(27)9-7-15-13(4)25-22-11(2)19-16-10-14(24)6-8-17(16)26-21(19)12(3)20(22)23(15)28/h6,8,10,26H,5,7,9H2,1-4H3,(H,25,28)
InChIKeyAELDJQCXOJVSLO-UHFFFAOYSA-N
XLogP5.35
TPSA74.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.35
LogP ≤ 55.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(9-bromo-2,5,11-trimethyl-4-oxo-1,6-dihydropyrido[3,2-b]carbazol-3-yl)propanoate?
The IUPAC name of ethyl 3-(9-bromo-2,5,11-trimethyl-4-oxo-1,6-dihydropyrido[3,2-b]carbazol-3-yl)propanoate (CID 10789931) is ethyl 3-(9-bromo-2,5,11-trimethyl-4-oxo-1,6-dihydropyrido[3,2-b]carbazol-3-yl)propanoate.
What is the SMILES notation for ethyl 3-(9-bromo-2,5,11-trimethyl-4-oxo-1,6-dihydropyrido[3,2-b]carbazol-3-yl)propanoate?
The canonical SMILES for ethyl 3-(9-bromo-2,5,11-trimethyl-4-oxo-1,6-dihydropyrido[3,2-b]carbazol-3-yl)propanoate is CCOC(=O)CCc1c(C)[nH]c2c(C)c3c([nH]c4ccc(Br)cc43)c(C)c2c1=O.
What is the InChIKey of ethyl 3-(9-bromo-2,5,11-trimethyl-4-oxo-1,6-dihydropyrido[3,2-b]carbazol-3-yl)propanoate?
The InChIKey is AELDJQCXOJVSLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23BrN2O3/c1-5-29-18(27)9-7-15-13(4)25-22-11(2)19-16-10-14(24)6-8-17(16)26-21(19)12(3)20(22)23(15)28/h6,8,10,26H,5,7,9H2,1-4H3,(H,25,28).
What are the key properties of ethyl 3-(9-bromo-2,5,11-trimethyl-4-oxo-1,6-dihydropyrido[3,2-b]carbazol-3-yl)propanoate?
ethyl 3-(9-bromo-2,5,11-trimethyl-4-oxo-1,6-dihydropyrido[3,2-b]carbazol-3-yl)propanoate has a molecular weight of 455.35 g/mol, XLogP of 5.35, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(9-bromo-2,5,11-trimethyl-4-oxo-1,6-dihydropyrido[3,2-b]carbazol-3-yl)propanoate is sourced from PubChem (CID 10789931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).